[3-bromo-2-(4-methoxyphenyl)-1-benzothiophen-6-yl] carbamate

C16H12BrNO3S — CID 69044939

IUPAC[3-bromo-2-(4-methoxyphenyl)-1-benzothiophen-6-yl] carbamate
SMILESCOc1ccc(-c2sc3cc(OC(N)=O)ccc3c2Br)cc1
InChIInChI=1S/C16H12BrNO3S/c1-20-10-4-2-9(3-5-10)15-14(17)12-7-6-11(21-16(18)19)8-13(12)22-15/h2-8H,1H3,(H2,18,19)
InChIKeySJVPAYZHRNSFKT-UHFFFAOYSA-N
MW378.25 g/mol
LogP4.80
Rot. Bonds3

About [3-bromo-2-(4-methoxyphenyl)-1-benzothiophen-6-yl] carbamate

[3-bromo-2-(4-methoxyphenyl)-1-benzothiophen-6-yl] carbamate (PubChem CID 69044939) has the molecular formula C16H12BrNO3S and a molecular weight of 378.25 g/mol. Its IUPAC name is [3-bromo-2-(4-methoxyphenyl)-1-benzothiophen-6-yl] carbamate.

Molecular Properties

Compound Name[3-bromo-2-(4-methoxyphenyl)-1-benzothiophen-6-yl] carbamate
PubChem CID69044939
Molecular FormulaC16H12BrNO3S
Molecular Weight378.25 g/mol
Exact Mass376.97
IUPAC Name[3-bromo-2-(4-methoxyphenyl)-1-benzothiophen-6-yl] carbamate
SMILESCOc1ccc(-c2sc3cc(OC(N)=O)ccc3c2Br)cc1
InChIInChI=1S/C16H12BrNO3S/c1-20-10-4-2-9(3-5-10)15-14(17)12-7-6-11(21-16(18)19)8-13(12)22-15/h2-8H,1H3,(H2,18,19)
InChIKeySJVPAYZHRNSFKT-UHFFFAOYSA-N
XLogP4.80
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-bromo-2-(4-methoxyphenyl)-1-benzothiophen-6-yl] carbamate?
The IUPAC name of [3-bromo-2-(4-methoxyphenyl)-1-benzothiophen-6-yl] carbamate (CID 69044939) is [3-bromo-2-(4-methoxyphenyl)-1-benzothiophen-6-yl] carbamate.
What is the SMILES notation for [3-bromo-2-(4-methoxyphenyl)-1-benzothiophen-6-yl] carbamate?
The canonical SMILES for [3-bromo-2-(4-methoxyphenyl)-1-benzothiophen-6-yl] carbamate is COc1ccc(-c2sc3cc(OC(N)=O)ccc3c2Br)cc1.
What is the InChIKey of [3-bromo-2-(4-methoxyphenyl)-1-benzothiophen-6-yl] carbamate?
The InChIKey is SJVPAYZHRNSFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO3S/c1-20-10-4-2-9(3-5-10)15-14(17)12-7-6-11(21-16(18)19)8-13(12)22-15/h2-8H,1H3,(H2,18,19).
What are the key properties of [3-bromo-2-(4-methoxyphenyl)-1-benzothiophen-6-yl] carbamate?
[3-bromo-2-(4-methoxyphenyl)-1-benzothiophen-6-yl] carbamate has a molecular weight of 378.25 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-2-(4-methoxyphenyl)-1-benzothiophen-6-yl] carbamate is sourced from PubChem (CID 69044939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).